4K0C

Crystal Structure of the computationally designed serine hydrolase. Northeast Structural Genomics Consortium (NESG) Target OR317

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-22
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	30.026, 76.032, 128.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.287 - 3.002
R-factor	0.184
Rwork	0.181
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ess
RMSD bond length	0.010
RMSD bond angle	1.320
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.000
Rmerge	0.114
Number of reflections	10205
<I/σ(I)>	9.7
Completeness [%]	90.0
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	6	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.1m magnesium sulfate heptahydrate, 0.1 MES, PEG 400 40% v/v., microbatch under oil, temperature 277K